[4-fluoro-3-(trifluoromethyl)phenyl]methyl 4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate

C21H18F7NO3 — CID 6735708

IUPAC[4-fluoro-3-(trifluoromethyl)phenyl]methyl 4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate
SMILESO=C(OCc1ccc(F)c(C(F)(F)F)c1)N1CCC(O)(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C21H18F7NO3/c22-17-5-4-13(10-16(17)21(26,27)28)12-32-18(30)29-8-6-19(31,7-9-29)14-2-1-3-15(11-14)20(23,24)25/h1-5,10-11,31H,6-9,12H2
InChIKeyXLPCQUKZLLFMCM-UHFFFAOYSA-N
MW465.37 g/mol
LogP5.48
Rot. Bonds3

About [4-fluoro-3-(trifluoromethyl)phenyl]methyl 4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate

[4-fluoro-3-(trifluoromethyl)phenyl]methyl 4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate (PubChem CID 6735708) has the molecular formula C21H18F7NO3 and a molecular weight of 465.37 g/mol. Its IUPAC name is [4-fluoro-3-(trifluoromethyl)phenyl]methyl 4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name[4-fluoro-3-(trifluoromethyl)phenyl]methyl 4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate
PubChem CID6735708
Molecular FormulaC21H18F7NO3
Molecular Weight465.37 g/mol
Exact Mass465.12
IUPAC Name[4-fluoro-3-(trifluoromethyl)phenyl]methyl 4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate
SMILESO=C(OCc1ccc(F)c(C(F)(F)F)c1)N1CCC(O)(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C21H18F7NO3/c22-17-5-4-13(10-16(17)21(26,27)28)12-32-18(30)29-8-6-19(31,7-9-29)14-2-1-3-15(11-14)20(23,24)25/h1-5,10-11,31H,6-9,12H2
InChIKeyXLPCQUKZLLFMCM-UHFFFAOYSA-N
XLogP5.48
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.37
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-fluoro-3-(trifluoromethyl)phenyl]methyl 4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate?
The IUPAC name of [4-fluoro-3-(trifluoromethyl)phenyl]methyl 4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate (CID 6735708) is [4-fluoro-3-(trifluoromethyl)phenyl]methyl 4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate.
What is the SMILES notation for [4-fluoro-3-(trifluoromethyl)phenyl]methyl 4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate?
The canonical SMILES for [4-fluoro-3-(trifluoromethyl)phenyl]methyl 4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate is O=C(OCc1ccc(F)c(C(F)(F)F)c1)N1CCC(O)(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of [4-fluoro-3-(trifluoromethyl)phenyl]methyl 4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate?
The InChIKey is XLPCQUKZLLFMCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F7NO3/c22-17-5-4-13(10-16(17)21(26,27)28)12-32-18(30)29-8-6-19(31,7-9-29)14-2-1-3-15(11-14)20(23,24)25/h1-5,10-11,31H,6-9,12H2.
What are the key properties of [4-fluoro-3-(trifluoromethyl)phenyl]methyl 4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate?
[4-fluoro-3-(trifluoromethyl)phenyl]methyl 4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate has a molecular weight of 465.37 g/mol, XLogP of 5.48, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-fluoro-3-(trifluoromethyl)phenyl]methyl 4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 6735708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).